Chemical Components in the PDB

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A8O : Summary

Code

A8O

One-letter code

X

Molecule name

4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
OpenEye OEToolkits 2.0.6 4-[2,5-dimethyl-3-[2-(4-oxidanylpiperidin-1-yl)ethanoyl]pyrrol-1-yl]benzenecarbonitrile

Formula

C20 H23 N3 O2

Formal charge

0

Molecular weight

337.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O
Canonical SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O

IUPAC InChI

InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3

IUPAC InChI key

WFOUOZGIXDMUJU-UHFFFAOYSA-N
A8O

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-19

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned